Computational samples generated in mesoscopic modeling of vertically aligned carbon nanotube (VACNT) arrays


Computational sample FA (98 Mb)

Computational sample FB (95 Mb)

Computational sample FC (802 Mb)

Computational sample FD (552 Mb)
To download data files right click on the links above and select "save link as..."


By clicking on "computational samples" you can download data files defining the structures of VACNT computational samples FA, FB, FC, and FD described in the paper listed below. The VACNT samples consist of 2-μm-long (10,10) CNTs and have lateral dimensions of 0.641 μm x 0.641 μm for samples FA, FB, FD, and 1.82 μm x 1.82 μm for sample FC. The number of nanotubes is 2498 in samples FA and FB, 20438 in sample FC, and 12676 in sample FD. The data in these files can be used to visualize the forest samples, to perform additional structural analysis, or run dynamic simulations probing the properties of the VACNT materials. VACNT forests FA, FB, and FC are prepared with periodic boundary conditions in the lateral (x and y) directions. The format of the files is as follows. Each row lists data for one dynamic unit (node) of the mesoscopic model. The six columns of numbers in the files are:
(1-3) x, y, z coordinates of the nodes (in Angstroms),
(4) ID of the parent carbon nanotube for each node,
(5) local thickness of the bundle the node contributes to, defined as the number of nanotubes in a bundle cross section,
(6) flag specifying bending buckling state of the node (1 for buckling kink),
(7) flag defining the place of the node in the nanotube (0 for first and last nodes).

The procedure developed for generation of the computational samples shown above, along with several examples of the applications of the mesoscopic modeling of VACNT forests are described in this paper:

B. K. Wittmaack, A. H. Banna, A. N. Volkov, and L. V. Zhigilei, Mesoscopic modeling of structural self-organization of carbon nanotubes into vertically aligned networks of nanotube bundles, Carbon 130, 69-86, 2018.
Full Text: PDF, doi:10.1016/j.carbon.2017.12.078


Additional references on mesoscopic modeling of carbon nanotube network materials:

L. V. Zhigilei, R. N. Salaway, B. K. Wittmaack, and A. N. Volkov, Computational studies of thermal transport properties of carbon nanotube materials, in Carbon Nanotubes for Interconnects: Process, Design and Applications, Edited by A. Todri-Sanial, J. Dijon and A. Maffucci (Springer, 2017), pp. 129-161
Full Text: PDF, doi:10.1007/978-3-319-29746-0_5

W. M. Jacobs, D. A. Nicholson, H. Zemer, A. N. Volkov, and L. V. Zhigilei, Acoustic energy dissipation and thermalization in carbon nanotubes: Atomistic modeling and mesoscopic description, Phys. Rev. B 86, 165414, 2012.
Full Text: PDF, doi:10.1103/PhysRevB.86.165414

A. N. Volkov and L. V. Zhigilei, Heat conduction in carbon nanotube materials: Strong effect of intrinsic thermal conductivity of carbon nanotubes, Appl. Phys. Lett. 101, 043113, 2012.
Full Text: PDF, doi:10.1063/1.4737903

A. N. Volkov, T. Shiga, D. Nicholson, J. Shiomi, and L. V. Zhigilei, Effect of bending buckling of carbon nanotubes on thermal conductivity of carbon nanotube materials, J. Appl. Phys. 111, 053501, 2012.
Full Text: PDF, doi:10.1063/1.3687943

L. V. Zhigilei, A. N. Volkov, E. Leveugle, and M. Tabetah, The effect of the target structure and composition on the ejection and transport of polymer molecules and carbon nanotubes in matrix-assisted pulsed laser evaporation, Appl. Phys. A 105, 529-546, 2011.
Full Text: PDF, doi:10.1007/s00339-011-6595-6

A. N. Volkov and L. V. Zhigilei, Massively parallel mesoscopic simulations of gas permeability of thin films composed of carbon nanotubes, in Computational Fluid Dynamics 2010, A. Kuzmin (ed.), (Springer-Verlag, Berlin, Heidelberg, 2011), pp. 823-831.
Full Text: PDF, doi:10.1007/978-3-642-17884-9_104

A. N. Volkov and L. V. Zhigilei, Structural stability of carbon nanotube films: The role of bending buckling, ACS Nano 4, 6187-6195, 2010.
Full Text: PDF

A. N. Volkov and L. V. Zhigilei, Scaling laws and mesoscopic modeling of thermal conductivity in carbon nanotube materials, Phys. Rev. Lett. 104, 215902, 2010.
Full Text: PDF and Supporting Information (48 kB)

A. N. Volkov and L. V. Zhigilei, Mesoscopic interaction potential for carbon nanotubes of arbitrary length and orientation, J. Phys. Chem. C 114, 5513-5531, 2010.
Full Text: PDF and Supporting Information (116 kB)

A. N. Volkov, K. R. Simov, and L. V. Zhigilei, Mesoscopic simulation of self-assembly of carbon nanotubes into a network of bundles, Proceedings of the 47th AIAA Aerospace Sciences Meeting, AIAA paper 2009-1544, 2009.
Full Text: PDF

L. V. Zhigilei, C. Wei, and D. Srivastava, Mesoscopic model for dynamic simulations of carbon nanotubes, Phys. Rev. B 71, 165417, 2005.
Full Text: PDF


NASA Logo The mesoscopic computational configurations are produced in a project supported by the National Aeronautics and Space Administration (NASA) through the Early Stage Innovations grant NNX16AD99G. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Aeronautics and Space Administration.

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